(4-fluorophenyl)methylazanium;2,2,2-trifluoroacetate

C9H9F4NO2 — CID 163183537

IUPAC(4-fluorophenyl)methylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]Cc1ccc(F)cc1
InChIInChI=1S/C7H8FN.C2HF3O2/c8-7-3-1-6(5-9)2-4-7;3-2(4,5)1(6)7/h1-4H,5,9H2;(H,6,7)
InChIKeyZWLHVJALYNEDFH-UHFFFAOYSA-N
MW239.17 g/mol
LogP-0.13
Rot. Bonds1

About (4-fluorophenyl)methylazanium;2,2,2-trifluoroacetate

(4-fluorophenyl)methylazanium;2,2,2-trifluoroacetate (PubChem CID 163183537) has the molecular formula C9H9F4NO2 and a molecular weight of 239.17 g/mol. Its IUPAC name is (4-fluorophenyl)methylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-fluorophenyl)methylazanium;2,2,2-trifluoroacetate
PubChem CID163183537
Molecular FormulaC9H9F4NO2
Molecular Weight239.17 g/mol
Exact Mass239.06
IUPAC Name(4-fluorophenyl)methylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]Cc1ccc(F)cc1
InChIInChI=1S/C7H8FN.C2HF3O2/c8-7-3-1-6(5-9)2-4-7;3-2(4,5)1(6)7/h1-4H,5,9H2;(H,6,7)
InChIKeyZWLHVJALYNEDFH-UHFFFAOYSA-N
XLogP-0.13
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.17
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Fluoro-4-(trifluoromethyl)benzylamine
CID 2737567
Dibenzylammonium trifluoroacetate
CID 11001428
2-Fluoro-4-(trifluoromethyl)benzylamine
CID 2737566
2,3-Difluoro-4-(trifluoromethyl)benzenemethanamine
CID 22337617
[2-Fluoro-4-(trifluoromethyl)phenyl]methanamine hydrochloride
CID 85813008
N-benzylprop-2-en-1-amine;2,2,2-trifluoroacetic acid
CID 145948158
Phenylmethanaminium acetate
CID 3014082
2-Phenylethylazanium;2,2,2-trifluoroacetate
CID 10911507
N-methyl-N-benzylammonium trifluoroacetate
CID 11276389
Benzylammonium acetate
CID 11469290
Benzylazanium;2,2,2-trifluoroacetate
CID 17825528
1-Phenylethylazanium;2,2,2-trifluoroacetate
CID 71673357

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methylazanium;2,2,2-trifluoroacetate?
The IUPAC name of (4-fluorophenyl)methylazanium;2,2,2-trifluoroacetate (CID 163183537) is (4-fluorophenyl)methylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for (4-fluorophenyl)methylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for (4-fluorophenyl)methylazanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+]Cc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methylazanium;2,2,2-trifluoroacetate?
The InChIKey is ZWLHVJALYNEDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FN.C2HF3O2/c8-7-3-1-6(5-9)2-4-7;3-2(4,5)1(6)7/h1-4H,5,9H2;(H,6,7).
What are the key properties of (4-fluorophenyl)methylazanium;2,2,2-trifluoroacetate?
(4-fluorophenyl)methylazanium;2,2,2-trifluoroacetate has a molecular weight of 239.17 g/mol, XLogP of -0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 163183537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).